Accurate Electronic and Vibrational Structure Calculations of Metal-Containing Small Molecules of Importance to Precision Measurement and Laser Cooling

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The proposed research consists of computational studies of heavy-metal-containing small molecules that play important roles in the search for new physics via precision spectroscopy and research on laser cooling of polar molecules, two frontier areas in the field of atomic, molecular, and optical physics. The proposed work on computational techniques deals with the development of new algorithms and computer programs to provide enhanced capabilities for computations of molecular properties pertinent to the search for the electron electric dipole moment (eEDM) and the nuclear magnetic quadrupole moment (NMQM), intrinsic properties of an electron or nucleus of central importance to understanding new physics beyond the Standard Model. Proposed molecular applications in close collaboration with experimental groups aim to provide insights into molecules relevant to cutting-edge research in laser cooling and in search for new physics. The method-development work proposed here is focused on an analytic scheme for relativistic coupled-cluster calculations of effective electric field and the T, P-odd interaction pertinent to search of eEDM and NMQM via precision spectroscopy. The new analytic scheme is an order of magnitude more efficient than currently available techniques using numerical differentiation of electronic energies. In addition to improved efficiency, the proposed analytic scheme is also of a black-box nature and easy to use. This aims to bring a transformative impact to the research in the selection of candidate molecules for the search of new physics. The molecular application work proposed here is focused on accurate predictions of electronic and vibrational properties, including spin-orbit mixing and Franck-Condon factors, for transition-metal and f-element-containing small molecules to provide insights for their use in laser cooling and in the search for eEDM.The Physics Division and The Chemistry Division contribute funds to this award.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.